[2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C19H27F3N6O3S2 — CID 18924959

IUPAC[2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1CC(CO)C2OC(C)(C)OC21
InChIInChI=1S/C19H27F3N6O3S2/c1-18(2)30-13-10(9-29)8-11(14(13)31-18)28-16-12(26-27-28)15(23-5-7-32-3)24-17(25-16)33-6-4-19(20,21)22/h10-11,13-14,29H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyZHOZSDNYFGCCJT-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.11
Rot. Bonds9

About [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 18924959) has the molecular formula C19H27F3N6O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID18924959
Molecular FormulaC19H27F3N6O3S2
Molecular Weight508.59 g/mol
Exact Mass508.15
IUPAC Name[2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1CC(CO)C2OC(C)(C)OC21
InChIInChI=1S/C19H27F3N6O3S2/c1-18(2)30-13-10(9-29)8-11(14(13)31-18)28-16-12(26-27-28)15(23-5-7-32-3)24-17(25-16)33-6-4-19(20,21)22/h10-11,13-14,29H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyZHOZSDNYFGCCJT-UHFFFAOYSA-N
XLogP3.11
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 18924959) is [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CSCCNc1nc(SCCC(F)(F)F)nc2c1nnn2C1CC(CO)C2OC(C)(C)OC21.
What is the InChIKey of [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is ZHOZSDNYFGCCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N6O3S2/c1-18(2)30-13-10(9-29)8-11(14(13)31-18)28-16-12(26-27-28)15(23-5-7-32-3)24-17(25-16)33-6-4-19(20,21)22/h10-11,13-14,29H,4-9H2,1-3H3,(H,23,24,25).
What are the key properties of [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 508.59 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[7-(2-methylsulfanylethylamino)-5-(3,3,3-trifluoropropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 18924959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).